Dataset: FULYIU, Cp2ZrS5 G = -2424.656860

DOI: 10.14469/hpc/15706 Metadata

Created: 2026-02-11 17:20

Last modified: 2026-03-03 16:33

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Member of Collection

DOI Description
10.14469/hpc/15110 S4/S5/S6 systems

Files

Filename Size Type Description
opt.cml 3.7 kB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 41.9 MB chemical/x-rawbinaryarray Raw Binary Array File
FULYIU-3-3-5-2.gjf 1.7 kB chemical/x-gaussian-input Gaussian input file
FULYIU-3-3-5-2.log 213.6 kB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 21.1 MB chemical/x-gaussian-checkpoint Formatted checkpoint file
Cp2ZrS5.out 188.7 kB application/octet-stream IORCA EDA output Def2-QZVPP

Subject Keywords

Keyword Value
Gibbs_Energy -2424.656860
inchi InChI=1S/2C5H5.H2S5.Zr/c2*1-2-4-5-3-1;1-3-5-4-2;/h2*1-5H;1-2H;/q;;;+2/p-2
inchi InChI=1S/2C5H5.S5.Zr/c2*1-2-4-5-3-1;1-3-5-4-2;/h2*1-5H;;
inchikey OSDNTEYWWIEVTE-UHFFFAOYSA-N
inchikey RGEMZXJNMPEFEN-UHFFFAOYSA-L